2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol

C11H17FN2O — CID 171253937

IUPAC2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol
SMILESCC(C)C[C@H](N)c1cc(F)cc(N)c1O
InChIInChI=1S/C11H17FN2O/c1-6(2)3-9(13)8-4-7(12)5-10(14)11(8)15/h4-6,9,15H,3,13-14H2,1-2H3/t9-/m0/s1
InChIKeyJIRLTGZLOQCSID-VIFPVBQESA-N
MW212.27 g/mol
LogP2.16
Rot. Bonds3

About 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol

2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol (PubChem CID 171253937) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol.

Molecular Properties

Compound Name2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol
PubChem CID171253937
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol
SMILESCC(C)C[C@H](N)c1cc(F)cc(N)c1O
InChIInChI=1S/C11H17FN2O/c1-6(2)3-9(13)8-4-7(12)5-10(14)11(8)15/h4-6,9,15H,3,13-14H2,1-2H3/t9-/m0/s1
InChIKeyJIRLTGZLOQCSID-VIFPVBQESA-N
XLogP2.16
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[(1R)-1-amino-2-hydroxyethyl]-4-fluorophenol;hydrochloride
CID 171253901
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
CID 171253945
2-amino-6-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171257284
2-amino-6-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluorophenol
CID 66511506
2-amino-6-[(1S)-1-amino-3-methylbutyl]-3-fluorophenol
CID 171254065
2-amino-6-[(1S)-1-aminoprop-2-enyl]-4-fluorophenol
CID 130804785
2-amino-6-[(1R)-1-amino-3-methylbutyl]-3-fluorophenol;hydrochloride
CID 171257409
2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride
CID 171257243
(1R)-1-(2-chloro-5-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171204622
2-[(1S)-1-amino-3-methylbutyl]-4,6-dibromophenol
CID 131473324
methyl (2S)-2-amino-2-(3-amino-5-fluoro-2-hydroxyphenyl)acetate;hydrochloride
CID 171257246
(1S)-3-methyl-1-(2,4,6-trifluorophenyl)butan-1-amine
CID 28501623

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol?
The IUPAC name of 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol (CID 171253937) is 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol.
What is the SMILES notation for 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol?
The canonical SMILES for 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol is CC(C)C[C@H](N)c1cc(F)cc(N)c1O.
What is the InChIKey of 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol?
The InChIKey is JIRLTGZLOQCSID-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17FN2O/c1-6(2)3-9(13)8-4-7(12)5-10(14)11(8)15/h4-6,9,15H,3,13-14H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol?
2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol has a molecular weight of 212.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1S)-1-amino-3-methylbutyl]-4-fluorophenol is sourced from PubChem (CID 171253937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).